TMS OX B3LYP30 chloroform
DOI: 10.14469/hpc/15621 Metadata
Created: 2025-12-19 20:12
Last modified: 2025-12-20 09:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TMS-OXB3LYP30.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| TMS-OXB3LYP30.log | 45KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15617 | Molecules of the year 2025: Cyclo[48]carbon – bond alternation and Raman Activity Spectrum. Gaussian calculations |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 |
| inchikey | CZDYPVPMEAXLPK-UHFFFAOYSA-N |